ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate

C21H24O4Se — CID 15534835

IUPACethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate
SMILESCCOC(=O)/C=C/OC(COCc1ccccc1)C[Se]c1ccccc1
InChIInChI=1S/C21H24O4Se/c1-2-24-21(22)13-14-25-19(17-26-20-11-7-4-8-12-20)16-23-15-18-9-5-3-6-10-18/h3-14,19H,2,15-17H2,1H3/b14-13+
InChIKeyRNZOWSLJEDDHLF-BUHFOSPRSA-N
MW419.38 g/mol
LogP3.11
Rot. Bonds11

About ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate

ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate (PubChem CID 15534835) has the molecular formula C21H24O4Se and a molecular weight of 419.38 g/mol. Its IUPAC name is ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate
PubChem CID15534835
Molecular FormulaC21H24O4Se
Molecular Weight419.38 g/mol
Exact Mass420.08
IUPAC Nameethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate
SMILESCCOC(=O)/C=C/OC(COCc1ccccc1)C[Se]c1ccccc1
InChIInChI=1S/C21H24O4Se/c1-2-24-21(22)13-14-25-19(17-26-20-11-7-4-8-12-20)16-23-15-18-9-5-3-6-10-18/h3-14,19H,2,15-17H2,1H3/b14-13+
InChIKeyRNZOWSLJEDDHLF-BUHFOSPRSA-N
XLogP3.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 134864361
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CID 56926158
ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate
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ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate
CID 131987465

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate (CID 15534835) is ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate is CCOC(=O)/C=C/OC(COCc1ccccc1)C[Se]c1ccccc1.
What is the InChIKey of ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate?
The InChIKey is RNZOWSLJEDDHLF-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H24O4Se/c1-2-24-21(22)13-14-25-19(17-26-20-11-7-4-8-12-20)16-23-15-18-9-5-3-6-10-18/h3-14,19H,2,15-17H2,1H3/b14-13+.
What are the key properties of ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate?
ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate has a molecular weight of 419.38 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate is sourced from PubChem (CID 15534835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).